# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s
_audit_block_doi                 10.5517/ccdc.csd.cc2c7cpp
_database_code_depnum_ccdc_archive 'CCDC 2181832'
loop_
_audit_author_name
_audit_author_address
'Shen Shen'
;Fudan University
China
;
_audit_update_record             
;
2022-06-25 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H10 F4 S2'
_chemical_formula_sum            'C18 H10 F4 S2'
_chemical_formula_weight         366.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.5542(7)
_cell_length_b                   5.6674(2)
_cell_length_c                   18.5760(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.9500(10)
_cell_angle_gamma                90.00
_cell_volume                     1566.37(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      59.29

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.047
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744.0
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           GaK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26328
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         27.10
_reflns_number_total             3457
_reflns_number_gt                3137
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3457
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.16263(2) 0.65846(6) 0.08019(2) 0.03783(15) Uani 1 1 d . . .
S2 S 0.63023(3) 1.12688(7) 0.16232(2) 0.04026(16) Uani 1 1 d . . .
F2 F 0.09830(6) 1.10041(17) 0.14274(5) 0.0393(2) Uani 1 1 d . . .
F1 F 0.03504(6) 0.61637(15) -0.07321(6) 0.0403(2) Uani 1 1 d . . .
F4 F 0.38986(9) 0.62179(17) -0.01688(7) 0.0541(3) Uani 1 1 d . . .
F3 F 0.50118(8) 0.71706(19) 0.11775(6) 0.0537(3) Uani 1 1 d . . .
C7 C 0.07354(9) 0.8509(2) 0.03656(8) 0.0281(3) Uani 1 1 d . . .
C13 C 0.73463(10) 1.0095(2) 0.15729(7) 0.0313(3) Uani 1 1 d . . .
C4 C 0.25126(9) 0.8643(2) 0.11664(9) 0.0321(3) Uani 1 1 d . . .
C8 C 0.01878(9) 0.8049(2) -0.03572(8) 0.0288(3) Uani 1 1 d . . .
C9 C 0.05173(9) 1.0494(2) 0.07145(7) 0.0287(3) Uani 1 1 d . . .
C3 C 0.26917(10) 1.0417(3) 0.07171(9) 0.0411(4) Uani 1 1 d . . .
H3 H 0.2346 1.0539 0.0204 0.049 Uiso 1 1 calc R . .
C5 C 0.30361(11) 0.8406(3) 0.19093(10) 0.0402(4) Uani 1 1 d . . .
H5 H 0.2917 0.7178 0.2215 0.048 Uiso 1 1 calc R . .
C17 C 0.50142(11) 0.8604(2) 0.06039(9) 0.0360(3) Uani 1 1 d . . .
C18 C 0.44379(10) 0.8105(2) -0.00959(9) 0.0352(3) Uani 1 1 d . . .
C11 C 0.82300(11) 0.7064(3) 0.12275(9) 0.0384(3) Uani 1 1 d . . .
H11 H 0.8266 0.5607 0.0985 0.046 Uiso 1 1 calc R . .
C16 C 0.55933(10) 1.0522(2) 0.07211(8) 0.0327(3) Uani 1 1 d . . .
C2 C 0.33778(11) 1.2013(3) 0.10200(11) 0.0474(4) Uani 1 1 d . . .
H2 H 0.3487 1.3266 0.0718 0.057 Uiso 1 1 calc R . .
C10 C 0.90088(11) 0.8316(3) 0.15695(10) 0.0414(4) Uani 1 1 d . . .
H10 H 0.9577 0.7717 0.1564 0.050 Uiso 1 1 calc R . .
C12 C 0.73992(10) 0.7927(3) 0.12382(8) 0.0359(3) Uani 1 1 d . . .
H12 H 0.6869 0.7041 0.1018 0.043 Uiso 1 1 calc R . .
C6 C 0.37352(11) 0.9982(3) 0.22010(10) 0.0469(4) Uani 1 1 d . . .
H6 H 0.4100 0.9818 0.2707 0.056 Uiso 1 1 calc R . .
C1 C 0.39046(11) 1.1791(3) 0.17590(11) 0.0463(4) Uani 1 1 d . . .
H1 H 0.4380 1.2873 0.1962 0.056 Uiso 1 1 calc R . .
C14 C 0.81214(12) 1.1344(2) 0.19159(9) 0.0395(3) Uani 1 1 d . . .
H14 H 0.8086 1.2818 0.2149 0.047 Uiso 1 1 calc R . .
C15 C 0.89527(12) 1.0437(3) 0.19179(10) 0.0451(4) Uani 1 1 d . . .
H15 H 0.9486 1.1283 0.2161 0.054 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.7641(13) . ?
S1 C4 1.7820(15) . ?
S2 C16 1.7680(14) . ?
S2 C13 1.7822(15) . ?
F2 C9 1.3426(15) . ?
F1 C8 1.3392(15) . ?
F4 C18 1.3416(17) . ?
F3 C17 1.3407(17) . ?
C7 C9 1.3889(18) . ?
C7 C8 1.3889(19) . ?
C13 C12 1.3905(18) . ?
C13 C14 1.383(2) . ?
C4 C5 1.389(2) . ?
C4 C3 1.386(2) . ?
C8 C9 1.3786(19) 3_575 ?
C9 C8 1.3786(19) 3_575 ?
C3 C2 1.387(2) . ?
C5 C6 1.389(2) . ?
C17 C16 1.388(2) . ?
C17 C18 1.376(2) . ?
C18 C16 1.387(2) 3_675 ?
C11 C12 1.387(2) . ?
C11 C10 1.388(2) . ?
C16 C18 1.387(2) 3_675 ?
C2 C1 1.384(3) . ?
C10 C15 1.380(3) . ?
C6 C1 1.386(3) . ?
C14 C15 1.390(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S1 C4 100.77(6) . . ?
C16 S2 C13 100.79(6) . . ?
C9 C7 C8 116.03(12) . . ?
C9 C7 S1 123.53(11) . . ?
C8 C7 S1 120.42(10) . . ?
C12 C13 C14 120.07(14) . . ?
C12 C13 S2 121.80(11) . . ?
C14 C13 S2 118.04(11) . . ?
C5 C4 C3 120.39(14) . . ?
C5 C4 S1 118.59(11) . . ?
C3 C4 S1 121.01(12) . . ?
F1 C8 C7 119.80(12) . . ?
F1 C8 C9 118.15(12) . 3_575 ?
C7 C8 C9 122.05(12) . 3_575 ?
F2 C9 C7 119.98(12) . . ?
F2 C9 C8 118.08(12) . 3_575 ?
C7 C9 C8 121.91(12) . 3_575 ?
C4 C3 C2 119.65(15) . . ?
C4 C5 C6 119.39(14) . . ?
F3 C17 C16 120.12(14) . . ?
F3 C17 C18 118.31(13) . . ?
C16 C17 C18 121.56(13) . . ?
F4 C18 C16 119.63(14) . 3_675 ?
F4 C18 C17 118.37(13) . . ?
C16 C18 C17 122.00(14) 3_675 . ?
C12 C11 C10 120.36(14) . . ?
C17 C16 C18 116.44(13) . 3_675 ?
C17 C16 S2 122.23(11) . . ?
C18 C16 S2 121.28(11) 3_675 . ?
C1 C2 C3 120.42(15) . . ?
C11 C10 C15 119.61(15) . . ?
C13 C12 C11 119.66(14) . . ?
C1 C6 C5 120.45(15) . . ?
C2 C1 C6 119.66(16) . . ?
C15 C14 C13 119.81(14) . . ?
C14 C15 C10 120.45(15) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.141
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_210902b_a
_audit_block_doi                 10.5517/ccdc.csd.cc2c7wtb
_database_code_depnum_ccdc_archive 'CCDC 2182332'
loop_
_audit_author_name
_audit_author_address
'Shen Shen'
;Fudan University
China
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 F4 O4 S2'
_chemical_formula_weight         510.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.8120(2)
_cell_length_b                   20.6876(10)
_cell_length_c                   11.0963(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.357(2)
_cell_angle_gamma                90
_cell_volume                     1097.83(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8425
_cell_measurement_theta_min      3.72
_cell_measurement_theta_max      56.98

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.824
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14422
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.718
_diffrn_reflns_theta_max         56.499
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2197
_reflns_number_gt                1960
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+0.4772P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2197
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.21302(9) 0.40880(2) 0.70090(4) 0.02933(14) Uani 1 1 d . . . . .
F1 F 0.2581(2) 0.50411(5) 0.72962(8) 0.0345(2) Uani 1 1 d . . . . .
F2 F 0.4293(2) 0.58247(5) 0.56275(9) 0.0347(2) Uani 1 1 d . . . . .
O1 O 0.6137(2) 0.15518(5) 0.60956(10) 0.0308(3) Uani 1 1 d . . . . .
O2 O 0.5387(3) 0.13552(6) 0.80175(11) 0.0373(3) Uani 1 1 d . . . . .
C1 C -0.0910(3) 0.45845(7) 0.58871(14) 0.0243(3) Uani 1 1 d . . . . .
C2 C 0.1286(3) 0.50138(7) 0.61645(14) 0.0250(3) Uani 1 1 d . . . . .
C3 C 0.2173(3) 0.54192(7) 0.53018(14) 0.0252(3) Uani 1 1 d . . . . .
C4 C -0.0031(3) 0.33859(7) 0.69374(14) 0.0240(3) Uani 1 1 d . . . . .
C5 C 0.1441(4) 0.32330(7) 0.59705(14) 0.0276(3) Uani 1 1 d . . . . .
H5 H 0.134063 0.350718 0.528024 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3062(4) 0.26776(7) 0.60170(14) 0.0275(3) Uani 1 1 d . . . . .
H6 H 0.408180 0.257461 0.535693 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3212(3) 0.22709(7) 0.70139(13) 0.0242(3) Uani 1 1 d . . . . .
C8 C 0.1681(4) 0.24202(8) 0.79670(15) 0.0325(4) Uani 1 1 d . . . . .
H8 H 0.173860 0.213905 0.864622 0.039 Uiso 1 1 calc R U . . .
C9 C 0.0076(4) 0.29745(8) 0.79336(15) 0.0334(4) Uani 1 1 d . . . . .
H9 H -0.095501 0.307517 0.859134 0.040 Uiso 1 1 calc R U . . .
C10 C 0.5003(3) 0.16814(7) 0.71154(14) 0.0266(3) Uani 1 1 d . . . . .
C11 C 0.7987(4) 0.09925(8) 0.61579(17) 0.0354(4) Uani 1 1 d . . . . .
H11A H 0.691601 0.059301 0.627482 0.042 Uiso 1 1 calc R U . . .
H11B H 0.946576 0.103743 0.684747 0.042 Uiso 1 1 calc R U . . .
C12 C 0.9262(4) 0.09600(10) 0.49897(18) 0.0446(5) Uani 1 1 d . . . . .
H12A H 0.780100 0.086882 0.432382 0.067 Uiso 1 1 calc R U . . .
H12B H 1.066691 0.061537 0.503681 0.067 Uiso 1 1 calc R U . . .
H12C H 1.015198 0.137433 0.484303 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7639(16) . ?
S1 C4 1.7759(16) . ?
F1 C2 1.3398(17) . ?
F2 C3 1.3394(17) . ?
O1 C10 1.3368(19) . ?
O1 C11 1.4566(19) . ?
O2 C10 1.2044(19) . ?
C1 C2 1.389(2) . ?
C1 C3 1.390(2) 3_566 ?
C2 C3 1.376(2) . ?
C4 C5 1.386(2) . ?
C4 C9 1.392(2) . ?
C5 C6 1.386(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(2) . ?
C7 C10 1.490(2) . ?
C8 C9 1.381(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.496(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 102.08(7) . . ?
C10 O1 C11 115.07(12) . . ?
C2 C1 C3 117.12(14) . 3_566 ?
C2 C1 S1 121.37(12) . . ?
C3 C1 S1 121.46(12) 3_566 . ?
F1 C2 C3 118.60(14) . . ?
F1 C2 C1 119.88(14) . . ?
C3 C2 C1 121.52(14) . . ?
F2 C3 C2 118.67(14) . . ?
F2 C3 C1 119.97(14) . 3_566 ?
C2 C3 C1 121.37(14) . 3_566 ?
C5 C4 C9 119.87(14) . . ?
C5 C4 S1 124.28(12) . . ?
C9 C4 S1 115.85(12) . . ?
C4 C5 C6 119.60(14) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120.83(15) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 119.19(14) . . ?
C6 C7 C10 122.41(14) . . ?
C8 C7 C10 118.38(13) . . ?
C9 C8 C7 120.43(14) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C4 120.05(15) . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
O2 C10 O1 123.48(15) . . ?
O2 C10 C7 123.76(15) . . ?
O1 C10 C7 112.77(13) . . ?
O1 C11 C12 107.56(14) . . ?
O1 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
O1 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.046

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_210901b_a
_audit_block_doi                 10.5517/ccdc.csd.cc2c7cnn
_database_code_depnum_ccdc_archive 'CCDC 2181831'
loop_
_audit_author_name
_audit_author_address
'Shen Shen'
;Fudan University
China
;
_audit_update_record             
;
2022-06-25 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 F4 O4 S2'
_chemical_formula_weight         510.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.8071(3)
_cell_length_b                   20.6990(14)
_cell_length_c                   11.0964(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.329(2)
_cell_angle_gamma                90
_cell_volume                     1097.39(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9645
_cell_measurement_theta_min      3.72
_cell_measurement_theta_max      54.84

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.825
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14089
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.716
_diffrn_reflns_theta_max         54.840
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2068
_reflns_number_gt                1911
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+0.4297P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2068
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.21342(9) 0.40881(2) 0.70091(4) 0.02846(17) Uani 1 1 d . . . . .
F1 F 0.2583(2) 0.50417(5) 0.72965(9) 0.0337(3) Uani 1 1 d . . . . .
F2 F 0.4297(2) 0.58252(5) 0.56273(10) 0.0340(3) Uani 1 1 d . . . . .
O1 O 0.6138(3) 0.15509(6) 0.60949(10) 0.0303(3) Uani 1 1 d . . . . .
O2 O 0.5388(3) 0.13555(6) 0.80170(11) 0.0361(3) Uani 1 1 d . . . . .
C1 C -0.0911(3) 0.45845(8) 0.58847(14) 0.0236(3) Uani 1 1 d . . . . .
C2 C 0.1282(4) 0.50145(8) 0.61618(14) 0.0248(4) Uani 1 1 d . . . . .
C3 C 0.2176(3) 0.54197(7) 0.53039(14) 0.0244(3) Uani 1 1 d . . . . .
C4 C -0.0036(3) 0.33854(8) 0.69361(14) 0.0232(3) Uani 1 1 d . . . . .
C5 C 0.1434(4) 0.32333(8) 0.59683(14) 0.0271(4) Uani 1 1 d . . . . .
H5 H 0.133105 0.350722 0.527790 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3057(4) 0.26783(8) 0.60149(14) 0.0270(4) Uani 1 1 d . . . . .
H6 H 0.407615 0.257531 0.535403 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3213(3) 0.22711(8) 0.70133(14) 0.0237(4) Uani 1 1 d . . . . .
C8 C 0.1681(4) 0.24208(9) 0.79671(15) 0.0322(4) Uani 1 1 d . . . . .
H8 H 0.173761 0.213978 0.864630 0.039 Uiso 1 1 calc R U . . .
C9 C 0.0077(4) 0.29750(9) 0.79345(16) 0.0324(4) Uani 1 1 d . . . . .
H9 H -0.095074 0.307643 0.859350 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4999(3) 0.16812(8) 0.71132(14) 0.0250(4) Uani 1 1 d . . . . .
C11 C 0.7985(4) 0.09917(9) 0.61566(17) 0.0345(4) Uani 1 1 d . . . . .
H11A H 0.691162 0.059259 0.627285 0.041 Uiso 1 1 calc R U . . .
H11B H 0.946524 0.103598 0.684627 0.041 Uiso 1 1 calc R U . . .
C12 C 0.9265(5) 0.09592(10) 0.49874(19) 0.0438(5) Uani 1 1 d . . . . .
H12A H 0.781313 0.085504 0.432503 0.066 Uiso 1 1 calc R U . . .
H12B H 1.071149 0.062367 0.504336 0.066 Uiso 1 1 calc R U . . .
H12C H 1.010621 0.137752 0.482852 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7662(16) . ?
S1 C4 1.7770(17) . ?
F1 C2 1.3439(18) . ?
F2 C3 1.3388(19) . ?
O1 C10 1.336(2) . ?
O1 C11 1.456(2) . ?
O2 C10 1.206(2) . ?
C1 C2 1.388(2) . ?
C1 C3 1.390(2) 3_566 ?
C2 C3 1.373(2) . ?
C4 C5 1.385(2) . ?
C4 C9 1.392(2) . ?
C5 C6 1.386(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(2) . ?
C7 C10 1.490(2) . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.497(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 102.06(7) . . ?
C10 O1 C11 115.17(13) . . ?
C2 C1 C3 117.14(15) . 3_566 ?
C2 C1 S1 121.36(12) . . ?
C3 C1 S1 121.45(13) 3_566 . ?
F1 C2 C3 118.37(15) . . ?
F1 C2 C1 119.86(15) . . ?
C3 C2 C1 121.77(15) . . ?
F2 C3 C2 118.98(14) . . ?
F2 C3 C1 119.92(15) . 3_566 ?
C2 C3 C1 121.10(15) . 3_566 ?
C5 C4 C9 119.98(15) . . ?
C5 C4 S1 124.20(12) . . ?
C9 C4 S1 115.82(13) . . ?
C4 C5 C6 119.50(15) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 120.92(15) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 119.10(15) . . ?
C6 C7 C10 122.50(15) . . ?
C8 C7 C10 118.40(14) . . ?
C9 C8 C7 120.45(15) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C4 120.03(16) . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
O2 C10 O1 123.38(15) . . ?
O2 C10 C7 123.73(15) . . ?
O1 C10 C7 112.89(13) . . ?
O1 C11 C12 107.56(14) . . ?
O1 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
O1 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 S1 C1 C2 -90.35(14) . . . . ?
C4 S1 C1 C3 92.32(14) . . . 3_566 ?
C3 C1 C2 F1 179.85(14) 3_566 . . . ?
S1 C1 C2 F1 2.4(2) . . . . ?
C3 C1 C2 C3 0.0(3) 3_566 . . . ?
S1 C1 C2 C3 -177.47(12) . . . . ?
F1 C2 C3 F2 -0.1(2) . . . . ?
C1 C2 C3 F2 179.82(14) . . . . ?
F1 C2 C3 C1 -179.85(14) . . . 3_566 ?
C1 C2 C3 C1 0.0(3) . . . 3_566 ?
C1 S1 C4 C5 -17.64(16) . . . . ?
C1 S1 C4 C9 162.42(13) . . . . ?
C9 C4 C5 C6 -1.4(2) . . . . ?
S1 C4 C5 C6 178.70(13) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C8 1.0(3) . . . . ?
C5 C6 C7 C10 -178.12(15) . . . . ?
C6 C7 C8 C9 -1.5(3) . . . . ?
C10 C7 C8 C9 177.62(17) . . . . ?
C7 C8 C9 C4 0.6(3) . . . . ?
C5 C4 C9 C8 0.8(3) . . . . ?
S1 C4 C9 C8 -179.22(15) . . . . ?
C11 O1 C10 O2 -1.9(2) . . . . ?
C11 O1 C10 C7 177.91(14) . . . . ?
C6 C7 C10 O2 172.37(17) . . . . ?
C8 C7 C10 O2 -6.7(3) . . . . ?
C6 C7 C10 O1 -7.4(2) . . . . ?
C8 C7 C10 O1 173.46(15) . . . . ?
C10 O1 C11 C12 -174.68(16) . . . . ?

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.057

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_90902a_a
_audit_block_doi                 10.5517/ccdc.csd.cc2d8z0p
_database_code_depnum_ccdc_archive 'CCDC 2213152'
loop_
_audit_author_name
_audit_author_address
'Shen Shen'
;Fudan University
China
;
_audit_update_record             
;
2022-10-15 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H30 S6'
_chemical_formula_weight         727.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6077(2)
_cell_length_b                   10.2863(2)
_cell_length_c                   10.6653(2)
_cell_angle_alpha                68.4380(10)
_cell_angle_beta                 76.8880(10)
_cell_angle_gamma                65.4770(10)
_cell_volume                     888.40(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7959
_cell_measurement_theta_min      4.42
_cell_measurement_theta_max      58.07

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             378
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.497
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10388
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.321
_diffrn_reflns_theta_max         56.994
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3615
_reflns_number_gt                3369
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+0.2848P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3615
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.69218(4) 0.68697(4) 0.35226(4) 0.04108(12) Uani 1 1 d . . . . .
S2 S 0.68552(4) 0.46673(4) 0.65339(4) 0.04218(12) Uani 1 1 d . . . . .
S3 S 0.99952(5) 0.27149(4) 0.79720(4) 0.04232(12) Uani 1 1 d . . . . .
C1 C 0.86458(15) 0.58432(15) 0.43368(14) 0.0319(3) Uani 1 1 d . . . . .
C2 C 0.85983(15) 0.48573(15) 0.56594(14) 0.0319(3) Uani 1 1 d . . . . .
C3 C 0.99629(15) 0.39759(15) 0.63091(14) 0.0322(3) Uani 1 1 d . . . . .
C4 C 0.72102(16) 0.61598(17) 0.21644(14) 0.0352(3) Uani 1 1 d . . . . .
C5 C 0.84632(18) 0.49612(19) 0.19030(17) 0.0437(4) Uani 1 1 d . . . . .
H5 H 0.929150 0.449055 0.242849 0.052 Uiso 1 1 calc R U . . .
C6 C 0.8475(2) 0.4466(2) 0.08511(19) 0.0542(4) Uani 1 1 d . . . . .
H6 H 0.932087 0.366749 0.066842 0.065 Uiso 1 1 calc R U . . .
C7 C 0.7251(2) 0.5144(3) 0.00766(19) 0.0619(5) Uani 1 1 d . . . . .
H7 H 0.726560 0.480190 -0.062288 0.074 Uiso 1 1 calc R U . . .
C8 C 0.6004(2) 0.6331(3) 0.03409(19) 0.0618(5) Uani 1 1 d . . . . .
H8 H 0.517273 0.678679 -0.017941 0.074 Uiso 1 1 calc R U . . .
C9 C 0.59772(19) 0.6851(2) 0.13744(16) 0.0466(4) Uani 1 1 d . . . . .
H9 H 0.513559 0.766195 0.154078 0.056 Uiso 1 1 calc R U . . .
C10 C 0.56247(17) 0.65276(16) 0.64923(15) 0.0384(3) Uani 1 1 d . . . . .
C11 C 0.6101(2) 0.7559(2) 0.66292(19) 0.0514(4) Uani 1 1 d . . . . .
H11 H 0.713764 0.733208 0.666226 0.062 Uiso 1 1 calc R U . . .
C12 C 0.5024(2) 0.8937(2) 0.6717(2) 0.0628(5) Uani 1 1 d . . . . .
H12 H 0.534597 0.965026 0.677259 0.075 Uiso 1 1 calc R U . . .
C13 C 0.3487(2) 0.9256(2) 0.6723(2) 0.0669(6) Uani 1 1 d . . . . .
H13 H 0.276401 1.015624 0.683617 0.080 Uiso 1 1 calc R U . . .
C14 C 0.3026(2) 0.8238(2) 0.6562(3) 0.0803(8) Uani 1 1 d . . . . .
H14 H 0.198638 0.846231 0.654496 0.096 Uiso 1 1 calc R U . . .
C15 C 0.4090(2) 0.6879(2) 0.6425(3) 0.0648(6) Uani 1 1 d . . . . .
H15 H 0.376952 0.620677 0.628795 0.078 Uiso 1 1 calc R U . . .
C16 C 0.90689(17) 0.15419(17) 0.79789(17) 0.0424(3) Uani 1 1 d . . . . .
C17 C 0.8353(2) 0.0952(2) 0.92221(19) 0.0574(5) Uani 1 1 d . . . . .
H17 H 0.828453 0.126896 0.995345 0.069 Uiso 1 1 calc R U . . .
C18 C 0.7746(3) -0.0101(3) 0.9367(3) 0.0765(7) Uani 1 1 d . . . . .
H18 H 0.728618 -0.050626 1.020326 0.092 Uiso 1 1 calc R U . . .
C19 C 0.7814(3) -0.0554(3) 0.8298(3) 0.0860(8) Uani 1 1 d . . . . .
H19 H 0.740876 -0.127127 0.840609 0.103 Uiso 1 1 calc R U . . .
C20 C 0.8483(3) 0.0053(3) 0.7054(3) 0.0808(7) Uani 1 1 d . . . . .
H20 H 0.850215 -0.023880 0.631978 0.097 Uiso 1 1 calc R U . . .
C21 C 0.9131(2) 0.1100(2) 0.6887(2) 0.0587(5) Uani 1 1 d . . . . .
H21 H 0.959789 0.149510 0.605061 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.7707(15) . ?
S1 C1 1.7718(14) . ?
S2 C2 1.7725(14) . ?
S2 C10 1.7734(15) . ?
S3 C16 1.7691(16) . ?
S3 C3 1.7691(14) . ?
C1 C2 1.406(2) . ?
C1 C3 1.411(2) 2_766 ?
C2 C3 1.4088(19) . ?
C4 C5 1.384(2) . ?
C4 C9 1.390(2) . ?
C5 C6 1.388(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(2) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.377(2) . ?
C10 C11 1.380(2) . ?
C11 C12 1.387(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.368(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.379(3) . ?
C16 C17 1.393(2) . ?
C17 C18 1.377(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.362(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C1 105.00(6) . . ?
C2 S2 C10 103.92(7) . . ?
C16 S3 C3 106.07(7) . . ?
C2 C1 C3 120.24(12) . 2_766 ?
C2 C1 S1 118.60(10) . . ?
C3 C1 S1 121.14(11) 2_766 . ?
C1 C2 C3 119.86(12) . . ?
C1 C2 S2 121.55(10) . . ?
C3 C2 S2 118.58(11) . . ?
C2 C3 C1 119.77(13) . 2_766 ?
C2 C3 S3 122.50(11) . . ?
C1 C3 S3 117.60(10) 2_766 . ?
C5 C4 C9 119.68(14) . . ?
C5 C4 S1 126.25(11) . . ?
C9 C4 S1 113.92(12) . . ?
C4 C5 C6 119.55(15) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120.71(17) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 119.68(16) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 120.50(17) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 119.88(16) . . ?
C8 C9 H9 120.1 . . ?
C4 C9 H9 120.1 . . ?
C15 C10 C11 119.91(15) . . ?
C15 C10 S2 115.91(13) . . ?
C11 C10 S2 123.98(12) . . ?
C10 C11 C12 119.64(17) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.42(19) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.53(17) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.73(19) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 119.63(19) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C21 C16 C17 119.87(17) . . ?
C21 C16 S3 124.31(14) . . ?
C17 C16 S3 115.59(14) . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 119.0(2) . . ?
C16 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 S1 C1 C2 -113.58(11) . . . . ?
C4 S1 C1 C3 67.62(12) . . . 2_766 ?
C3 C1 C2 C3 -4.1(2) 2_766 . . . ?
S1 C1 C2 C3 177.13(10) . . . . ?
C3 C1 C2 S2 176.95(10) 2_766 . . . ?
S1 C1 C2 S2 -1.86(16) . . . . ?
C10 S2 C2 C1 -55.42(13) . . . . ?
C10 S2 C2 C3 125.58(11) . . . . ?
C1 C2 C3 C1 4.0(2) . . . 2_766 ?
S2 C2 C3 C1 -176.94(10) . . . 2_766 ?
C1 C2 C3 S3 179.82(10) . . . . ?
S2 C2 C3 S3 -1.16(16) . . . . ?
C16 S3 C3 C2 53.29(13) . . . . ?
C16 S3 C3 C1 -130.85(11) . . . 2_766 ?
C1 S1 C4 C5 5.65(16) . . . . ?
C1 S1 C4 C9 -178.92(12) . . . . ?
C9 C4 C5 C6 0.2(2) . . . . ?
S1 C4 C5 C6 175.40(13) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C7 C8 C9 C4 -0.8(3) . . . . ?
C5 C4 C9 C8 0.5(3) . . . . ?
S1 C4 C9 C8 -175.26(15) . . . . ?
C2 S2 C10 C15 147.03(15) . . . . ?
C2 S2 C10 C11 -38.23(16) . . . . ?
C15 C10 C11 C12 0.9(3) . . . . ?
S2 C10 C11 C12 -173.63(15) . . . . ?
C10 C11 C12 C13 2.6(3) . . . . ?
C11 C12 C13 C14 -3.8(3) . . . . ?
C12 C13 C14 C15 1.5(4) . . . . ?
C11 C10 C15 C14 -3.2(3) . . . . ?
S2 C10 C15 C14 171.79(19) . . . . ?
C13 C14 C15 C10 2.0(4) . . . . ?
C3 S3 C16 C21 33.31(16) . . . . ?
C3 S3 C16 C17 -152.24(12) . . . . ?
C21 C16 C17 C18 1.8(3) . . . . ?
S3 C16 C17 C18 -172.93(14) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 C21 1.7(4) . . . . ?
C17 C16 C21 C20 -0.6(3) . . . . ?
S3 C16 C21 C20 173.62(15) . . . . ?
C19 C20 C21 C16 -1.1(3) . . . . ?

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.038

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_90923d_a
_audit_block_doi                 10.5517/ccdc.csd.cc27v6dq
_database_code_depnum_ccdc_archive 'CCDC 2080763'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d1tc01605a 2021
loop_
_audit_author_name
_audit_author_address
'Shen Shen'
;Fudan University
China
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H20 F2 S4'
_chemical_formula_weight         546.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6203(3)
_cell_length_b                   14.1325(5)
_cell_length_c                   14.9666(5)
_cell_angle_alpha                76.2930(10)
_cell_angle_beta                 88.135(2)
_cell_angle_gamma                88.840(2)
_cell_volume                     1975.68(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1820
_cell_measurement_theta_min      4.73
_cell_measurement_theta_max      32.12

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             846
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.359
_shelx_estimated_absorpt_T_min   0.568
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35784
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.000
_diffrn_reflns_theta_max         58.492
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8473
_reflns_number_gt                7576
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+0.4131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8473
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.40241(9) 0.86760(6) 0.41503(6) 0.0532(2) Uani 1 1 d . . . . .
S1 S 0.70529(4) 0.88580(2) 0.39129(3) 0.05236(10) Uani 1 1 d . . . . .
S2 S 0.17765(3) 0.95258(2) 0.51475(3) 0.05430(11) Uani 1 1 d . . . . .
C1 C 0.59255(14) 0.95093(9) 0.45121(10) 0.0407(3) Uani 1 1 d . . . . .
C2 C 0.45111(14) 0.93197(9) 0.45922(10) 0.0413(3) Uani 1 1 d . . . . .
C3 C 0.35712(13) 0.97698(9) 0.50829(10) 0.0412(3) Uani 1 1 d . . . . .
C4 C 0.67549(13) 0.76401(9) 0.45312(10) 0.0420(3) Uani 1 1 d . . . . .
C5 C 0.65651(16) 0.73783(11) 0.54753(11) 0.0513(3) Uani 1 1 d . . . . .
H5 H 0.654982 0.785153 0.581433 0.062 Uiso 1 1 calc R U . . .
C6 C 0.63977(18) 0.64081(12) 0.59140(12) 0.0613(4) Uani 1 1 d . . . . .
H6 H 0.625067 0.623018 0.654868 0.074 Uiso 1 1 calc R U . . .
C7 C 0.6448(2) 0.57049(12) 0.54157(15) 0.0693(5) Uani 1 1 d . . . . .
H7 H 0.634823 0.505218 0.571391 0.083 Uiso 1 1 calc R U . . .
C8 C 0.6644(2) 0.59675(12) 0.44827(15) 0.0722(5) Uani 1 1 d . . . . .
H8 H 0.667181 0.549042 0.414793 0.087 Uiso 1 1 calc R U . . .
C9 C 0.68007(18) 0.69324(11) 0.40300(12) 0.0567(4) Uani 1 1 d . . . . .
H9 H 0.693603 0.710548 0.339434 0.068 Uiso 1 1 calc R U . . .
C10 C 0.16805(14) 0.82389(10) 0.54717(10) 0.0435(3) Uani 1 1 d . . . . .
C11 C 0.04564(15) 0.78470(11) 0.52731(12) 0.0528(3) Uani 1 1 d . . . . .
H11 H -0.024605 0.825434 0.497944 0.063 Uiso 1 1 calc R U . . .
C12 C 0.02748(17) 0.68509(12) 0.55102(13) 0.0617(4) Uani 1 1 d . . . . .
H12 H -0.055233 0.659048 0.537740 0.074 Uiso 1 1 calc R U . . .
C13 C 0.13053(18) 0.62434(11) 0.59397(13) 0.0619(4) Uani 1 1 d . . . . .
H13 H 0.118831 0.557211 0.608487 0.074 Uiso 1 1 calc R U . . .
C14 C 0.25104(19) 0.66319(12) 0.61543(13) 0.0653(4) Uani 1 1 d . . . . .
H14 H 0.320489 0.622000 0.645242 0.078 Uiso 1 1 calc R U . . .
C15 C 0.27051(17) 0.76245(11) 0.59337(12) 0.0587(4) Uani 1 1 d . . . . .
H15 H 0.351778 0.788144 0.609328 0.070 Uiso 1 1 calc R U . . .
F2 F 1.02070(9) 0.34732(6) 0.04517(6) 0.0524(2) Uani 1 1 d . . . . .
F3 F 0.81239(9) 0.59035(6) 0.24572(6) 0.0540(2) Uani 1 1 d . . . . .
S3 S 1.24011(3) 0.42059(2) 0.14253(3) 0.04862(10) Uani 1 1 d . . . . .
S4 S 1.11425(4) 0.56240(3) 0.26504(3) 0.05488(11) Uani 1 1 d . . . . .
S5 S 0.59155(4) 0.51561(3) 0.14399(4) 0.06290(12) Uani 1 1 d . . . . .
S6 S 0.71760(4) 0.37308(2) 0.02686(3) 0.05048(10) Uani 1 1 d . . . . .
C16 C 0.96862(14) 0.40890(9) 0.09433(9) 0.0399(3) Uani 1 1 d . . . . .
C17 C 1.06043(13) 0.44866(9) 0.14451(9) 0.0388(3) Uani 1 1 d . . . . .
C18 C 1.00660(13) 0.51467(9) 0.19384(9) 0.0395(3) Uani 1 1 d . . . . .
C19 C 0.86450(14) 0.53391(9) 0.19155(10) 0.0411(3) Uani 1 1 d . . . . .
C20 C 0.77291(13) 0.49449(9) 0.14111(10) 0.0409(3) Uani 1 1 d . . . . .
C21 C 0.82716(14) 0.42847(9) 0.09190(9) 0.0400(3) Uani 1 1 d . . . . .
C22 C 1.24686(14) 0.29321(10) 0.18971(10) 0.0432(3) Uani 1 1 d . . . . .
C23 C 1.14320(16) 0.24002(11) 0.24361(11) 0.0559(4) Uani 1 1 d . . . . .
H23 H 1.061119 0.270735 0.256470 0.067 Uiso 1 1 calc R U . . .
C24 C 1.1614(2) 0.14095(12) 0.27854(13) 0.0672(5) Uani 1 1 d . . . . .
H24 H 1.090315 0.105116 0.313712 0.081 Uiso 1 1 calc R U . . .
C25 C 1.2823(2) 0.09526(13) 0.26194(15) 0.0739(5) Uani 1 1 d . . . . .
H25 H 1.293656 0.028578 0.285398 0.089 Uiso 1 1 calc R U . . .
C26 C 1.3873(2) 0.14851(15) 0.21030(18) 0.0871(7) Uani 1 1 d . . . . .
H26 H 1.470699 0.117805 0.200053 0.105 Uiso 1 1 calc R U . . .
C27 C 1.37022(18) 0.24715(13) 0.17347(15) 0.0700(5) Uani 1 1 d . . . . .
H27 H 1.441311 0.282499 0.137897 0.084 Uiso 1 1 calc R U . . .
C28 C 1.07919(15) 0.68920(10) 0.23553(11) 0.0477(3) Uani 1 1 d . . . . .
C29 C 1.0410(2) 0.73998(12) 0.14972(13) 0.0648(4) Uani 1 1 d . . . . .
H29 H 1.025059 0.707233 0.104028 0.078 Uiso 1 1 calc R U . . .
C30 C 1.0263(2) 0.84044(14) 0.13165(17) 0.0816(6) Uani 1 1 d . . . . .
H30 H 0.998238 0.874992 0.074039 0.098 Uiso 1 1 calc R U . . .
C31 C 1.0529(2) 0.88942(14) 0.19847(19) 0.0838(6) Uani 1 1 d . . . . .
H31 H 1.044582 0.956934 0.185699 0.101 Uiso 1 1 calc R U . . .
C32 C 1.0916(3) 0.83844(16) 0.28355(18) 0.0869(6) Uani 1 1 d . . . . .
H32 H 1.109994 0.871406 0.328688 0.104 Uiso 1 1 calc R U . . .
C33 C 1.1036(2) 0.73880(14) 0.30274(14) 0.0726(5) Uani 1 1 d . . . . .
H33 H 1.128207 0.704436 0.361201 0.087 Uiso 1 1 calc R U . . .
C34 C 0.57632(14) 0.64112(11) 0.14215(11) 0.0490(3) Uani 1 1 d . . . . .
C35 C 0.65048(18) 0.71056(13) 0.07958(14) 0.0669(5) Uani 1 1 d . . . . .
H35 H 0.712139 0.692078 0.037460 0.080 Uiso 1 1 calc R U . . .
C36 C 0.6328(2) 0.80784(14) 0.0797(2) 0.0900(7) Uani 1 1 d . . . . .
H36 H 0.684550 0.854636 0.038580 0.108 Uiso 1 1 calc R U . . .
C37 C 0.5402(2) 0.83564(16) 0.1397(2) 0.0899(7) Uani 1 1 d . . . . .
H37 H 0.529206 0.901224 0.139409 0.108 Uiso 1 1 calc R U . . .
C38 C 0.4641(2) 0.76797(17) 0.19967(17) 0.0832(6) Uani 1 1 d . . . . .
H38 H 0.399481 0.787507 0.239506 0.100 Uiso 1 1 calc R U . . .
C39 C 0.48185(18) 0.66966(14) 0.20208(13) 0.0653(4) Uani 1 1 d . . . . .
H39 H 0.430284 0.623370 0.243915 0.078 Uiso 1 1 calc R U . . .
C40 C 0.73845(14) 0.24772(9) 0.07988(10) 0.0433(3) Uani 1 1 d . . . . .
C41 C 0.77437(19) 0.21177(11) 0.17034(12) 0.0607(4) Uani 1 1 d . . . . .
H41 H 0.792862 0.254309 0.207185 0.073 Uiso 1 1 calc R U . . .
C42 C 0.7827(2) 0.11231(13) 0.20582(14) 0.0708(5) Uani 1 1 d . . . . .
H42 H 0.808426 0.088215 0.266424 0.085 Uiso 1 1 calc R U . . .
C43 C 0.7535(2) 0.04872(12) 0.15287(15) 0.0708(5) Uani 1 1 d . . . . .
H43 H 0.759896 -0.018158 0.177026 0.085 Uiso 1 1 calc R U . . .
C44 C 0.7148(3) 0.08492(13) 0.06394(15) 0.0784(6) Uani 1 1 d . . . . .
H44 H 0.692539 0.042170 0.028088 0.094 Uiso 1 1 calc R U . . .
C45 C 0.7082(2) 0.18402(12) 0.02680(12) 0.0633(4) Uani 1 1 d . . . . .
H45 H 0.683465 0.207700 -0.034059 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C2 1.3442(15) . ?
S1 C1 1.7649(13) . ?
S1 C4 1.7745(14) . ?
S2 C3 1.7626(13) . ?
S2 C10 1.7712(13) . ?
C1 C2 1.3881(19) . ?
C1 C3 1.4041(19) 2_676 ?
C2 C3 1.3844(19) . ?
C4 C5 1.380(2) . ?
C4 C9 1.384(2) . ?
C5 C6 1.383(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.365(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.380(2) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.382(2) . ?
C10 C15 1.389(2) . ?
C11 C12 1.381(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(2) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
F2 C16 1.3460(15) . ?
F3 C19 1.3449(15) . ?
S3 C17 1.7665(13) . ?
S3 C22 1.7718(14) . ?
S4 C18 1.7618(13) . ?
S4 C28 1.7692(15) . ?
S5 C20 1.7650(13) . ?
S5 C34 1.7705(15) . ?
S6 C21 1.7698(13) . ?
S6 C40 1.7716(13) . ?
C16 C21 1.3831(19) . ?
C16 C17 1.3868(18) . ?
C17 C18 1.4020(18) . ?
C18 C19 1.3883(18) . ?
C19 C20 1.3853(19) . ?
C20 C21 1.4022(19) . ?
C22 C23 1.379(2) . ?
C22 C27 1.384(2) . ?
C23 C24 1.383(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.364(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.372(2) . ?
C28 C33 1.384(2) . ?
C29 C30 1.386(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.365(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.372(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.377(2) . ?
C34 C35 1.378(2) . ?
C35 C36 1.382(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.361(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.355(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.388(3) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.375(2) . ?
C40 C41 1.381(2) . ?
C41 C42 1.382(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.370(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.369(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.380(2) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 101.34(6) . . ?
C3 S2 C10 104.64(6) . . ?
C2 C1 C3 118.31(12) . 2_676 ?
C2 C1 S1 120.47(10) . . ?
C3 C1 S1 121.22(10) 2_676 . ?
F1 C2 C3 118.22(12) . . ?
F1 C2 C1 117.90(12) . . ?
C3 C2 C1 123.87(12) . . ?
C2 C3 C1 117.76(12) . 2_676 ?
C2 C3 S2 122.40(10) . . ?
C1 C3 S2 119.71(10) 2_676 . ?
C5 C4 C9 120.06(13) . . ?
C5 C4 S1 122.87(10) . . ?
C9 C4 S1 116.97(12) . . ?
C4 C5 C6 119.60(14) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120.29(17) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 119.85(15) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.82(16) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 119.38(16) . . ?
C8 C9 H9 120.3 . . ?
C4 C9 H9 120.3 . . ?
C11 C10 C15 119.37(13) . . ?
C11 C10 S2 115.75(11) . . ?
C15 C10 S2 124.82(11) . . ?
C12 C11 C10 120.07(14) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.46(15) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.58(15) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.86(16) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 119.61(15) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
C17 S3 C22 103.45(6) . . ?
C18 S4 C28 104.43(6) . . ?
C20 S5 C34 103.66(6) . . ?
C21 S6 C40 102.26(6) . . ?
F2 C16 C21 118.13(12) . . ?
F2 C16 C17 117.81(11) . . ?
C21 C16 C17 124.06(12) . . ?
C16 C17 C18 117.74(11) . . ?
C16 C17 S3 120.98(10) . . ?
C18 C17 S3 121.23(10) . . ?
C19 C18 C17 118.05(12) . . ?
C19 C18 S4 121.21(10) . . ?
C17 C18 S4 120.48(10) . . ?
F3 C19 C20 118.33(11) . . ?
F3 C19 C18 117.41(12) . . ?
C20 C19 C18 124.16(12) . . ?
C19 C20 C21 117.57(12) . . ?
C19 C20 S5 123.10(10) . . ?
C21 C20 S5 119.11(10) . . ?
C16 C21 C20 118.35(12) . . ?
C16 C21 S6 120.88(10) . . ?
C20 C21 S6 120.76(10) . . ?
C23 C22 C27 119.41(14) . . ?
C23 C22 S3 125.04(11) . . ?
C27 C22 S3 115.47(12) . . ?
C22 C23 C24 119.97(15) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.70(17) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.50(16) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 120.65(17) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 119.74(17) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
C29 C28 C33 119.72(15) . . ?
C29 C28 S4 124.01(12) . . ?
C33 C28 S4 116.07(13) . . ?
C28 C29 C30 119.50(17) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.73(18) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.30(19) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.31(19) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
C39 C34 C35 119.59(15) . . ?
C39 C34 S5 118.43(13) . . ?
C35 C34 S5 121.88(13) . . ?
C34 C35 C36 119.68(19) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 120.5(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 120.16(19) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 119.60(19) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C45 C40 C41 119.56(14) . . ?
C45 C40 S6 115.92(12) . . ?
C41 C40 S6 124.41(11) . . ?
C40 C41 C42 119.67(16) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C43 C42 C41 120.85(17) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 119.12(15) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 120.85(17) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C40 C45 C44 119.92(17) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 S1 C1 C2 -57.86(12) . . . . ?
C4 S1 C1 C3 122.25(11) . . . 2_676 ?
C3 C1 C2 F1 175.60(11) 2_676 . . . ?
S1 C1 C2 F1 -4.29(17) . . . . ?
C3 C1 C2 C3 -2.9(2) 2_676 . . . ?
S1 C1 C2 C3 177.19(10) . . . . ?
F1 C2 C3 C1 -175.61(11) . . . 2_676 ?
C1 C2 C3 C1 2.9(2) . . . 2_676 ?
F1 C2 C3 S2 0.14(18) . . . . ?
C1 C2 C3 S2 178.66(11) . . . . ?
C10 S2 C3 C2 50.41(13) . . . . ?
C10 S2 C3 C1 -133.93(11) . . . 2_676 ?
C1 S1 C4 C5 -38.79(13) . . . . ?
C1 S1 C4 C9 144.98(12) . . . . ?
C9 C4 C5 C6 -1.1(2) . . . . ?
S1 C4 C5 C6 -177.21(12) . . . . ?
C4 C5 C6 C7 1.3(2) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C7 C8 C9 C4 -0.1(3) . . . . ?
C5 C4 C9 C8 0.5(2) . . . . ?
S1 C4 C9 C8 176.86(14) . . . . ?
C3 S2 C10 C11 -158.91(12) . . . . ?
C3 S2 C10 C15 23.91(16) . . . . ?
C15 C10 C11 C12 -1.8(2) . . . . ?
S2 C10 C11 C12 -179.15(13) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 C12 C13 C14 1.6(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C10 -1.3(3) . . . . ?
C11 C10 C15 C14 2.6(3) . . . . ?
S2 C10 C15 C14 179.67(14) . . . . ?
F2 C16 C17 C18 178.44(11) . . . . ?
C21 C16 C17 C18 -1.70(19) . . . . ?
F2 C16 C17 S3 0.87(16) . . . . ?
C21 C16 C17 S3 -179.27(10) . . . . ?
C22 S3 C17 C16 -62.25(12) . . . . ?
C22 S3 C17 C18 120.26(11) . . . . ?
C16 C17 C18 C19 1.83(18) . . . . ?
S3 C17 C18 C19 179.39(10) . . . . ?
C16 C17 C18 S4 175.95(9) . . . . ?
S3 C17 C18 S4 -6.49(15) . . . . ?
C28 S4 C18 C19 -53.64(13) . . . . ?
C28 S4 C18 C17 132.43(11) . . . . ?
C17 C18 C19 F3 174.09(11) . . . . ?
S4 C18 C19 F3 0.02(17) . . . . ?
C17 C18 C19 C20 -2.2(2) . . . . ?
S4 C18 C19 C20 -176.31(11) . . . . ?
F3 C19 C20 C21 -174.04(11) . . . . ?
C18 C19 C20 C21 2.3(2) . . . . ?
F3 C19 C20 S5 0.49(18) . . . . ?
C18 C19 C20 S5 176.79(11) . . . . ?
C34 S5 C20 C19 41.57(13) . . . . ?
C34 S5 C20 C21 -143.98(11) . . . . ?
F2 C16 C21 C20 -178.40(11) . . . . ?
C17 C16 C21 C20 1.7(2) . . . . ?
F2 C16 C21 S6 0.63(17) . . . . ?
C17 C16 C21 S6 -179.24(10) . . . . ?
C19 C20 C21 C16 -1.89(19) . . . . ?
S5 C20 C21 C16 -176.65(10) . . . . ?
C19 C20 C21 S6 179.08(10) . . . . ?
S5 C20 C21 S6 4.32(15) . . . . ?
C40 S6 C21 C16 61.61(12) . . . . ?
C40 S6 C21 C20 -119.38(11) . . . . ?
C17 S3 C22 C23 -20.46(15) . . . . ?
C17 S3 C22 C27 162.93(14) . . . . ?
C27 C22 C23 C24 -2.0(3) . . . . ?
S3 C22 C23 C24 -178.48(14) . . . . ?
C22 C23 C24 C25 1.4(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 -1.5(4) . . . . ?
C25 C26 C27 C22 0.9(4) . . . . ?
C23 C22 C27 C26 0.9(3) . . . . ?
S3 C22 C27 C26 177.67(18) . . . . ?
C18 S4 C28 C29 -30.48(16) . . . . ?
C18 S4 C28 C33 154.79(14) . . . . ?
C33 C28 C29 C30 -0.5(3) . . . . ?
S4 C28 C29 C30 -175.03(15) . . . . ?
C28 C29 C30 C31 1.5(3) . . . . ?
C29 C30 C31 C32 -1.2(4) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C31 C32 C33 C28 1.3(4) . . . . ?
C29 C28 C33 C32 -0.9(3) . . . . ?
S4 C28 C33 C32 174.06(17) . . . . ?
C20 S5 C34 C39 -134.93(13) . . . . ?
C20 S5 C34 C35 48.56(15) . . . . ?
C39 C34 C35 C36 2.2(3) . . . . ?
S5 C34 C35 C36 178.68(16) . . . . ?
C34 C35 C36 C37 -1.6(3) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C36 C37 C38 C39 1.4(3) . . . . ?
C35 C34 C39 C38 -1.0(3) . . . . ?
S5 C34 C39 C38 -177.58(14) . . . . ?
C37 C38 C39 C34 -0.8(3) . . . . ?
C21 S6 C40 C45 -157.33(13) . . . . ?
C21 S6 C40 C41 26.50(15) . . . . ?
C45 C40 C41 C42 1.5(3) . . . . ?
S6 C40 C41 C42 177.53(14) . . . . ?
C40 C41 C42 C43 -1.1(3) . . . . ?
C41 C42 C43 C44 -0.4(3) . . . . ?
C42 C43 C44 C45 1.6(3) . . . . ?
C41 C40 C45 C44 -0.4(3) . . . . ?
S6 C40 C45 C44 -176.73(16) . . . . ?
C43 C44 C45 C40 -1.2(3) . . . . ?

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.040

